GENERAL INFO

Title: 000099754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.336712324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5597 -1.7296 1.0050 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2131 -78.5045 -73.8641 0.0057 -1.1987 -2.8560

JOB |

Energies

Energy Value Units
SCF Done: -536.336667059 Eh
Zero-point correction 0.226882 Eh
Thermal correction to Energy 0.238887 Eh
Thermal correction to Enthalpy 0.239831 Eh
Thermal correction to Gibbs Free Energy 0.187925 Eh
Sum of electronic and zero-point Energies -536.109785 Eh
Sum of electronic and thermal Energies -536.097780 Eh
Sum of electronic and thermal Enthalpies -536.096836 Eh
Sum of electronic and thermal Free Energies -536.148743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7224 -1.6663 0.2031 4.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0935 -74.4451 -78.1380 0.4567 -1.3466 3.1176

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